Related papers: Diffusion Monte Carlo Study on Relative Stabilitie…

This paper reports on the growth and characterization of hexagonal boron nitride (hBN) and its use for solid-state thermal neutron detection. The hBN epilayers were grown by metalorganic chemical vapor deposition on sapphire substrates at a…

We study the dielectric response of few layered crystals of various transition metal dichalcogenides (TMDs) and hexagonal Boron Nitride (hBN). We showed that the out-of-plane polarizability of a multilayer crystal (which characterizes…

Hexagonal boron nitride (h-BN) is a key ingredient for various two-dimensional (2D) van der Waals heterostructure devices, but the exact role of h-BN encapsulation in relation to the internal defects of 2D semiconductors remains unclear.…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…

Negatively charged boron vacancy ($\mathrm{V_B^-}$) in hexagonal boron nitride (hBN) is the most extensively studied room-temperature quantum spin system in two-dimensional (2D) materials. Nevertheless, the current effective readout of…

Two-dimensional (2D) materials hosting color centers and spin defects are emerging as key platforms for quantum technologies. However, the impact of reduced dimensionality on the spin-lattice relaxation time ($T_1$) of embedded defect spins…

We use a diffusion Monte Carlo method to solve the many-body Schr\"odinger equation describing fully-heavy tetraquark systems. This approach allows to reduce the uncertainty of the numerical calculation at the percent level, accounts for…

Boron nitride (BN) is today considered as one of the most promising materials for many novel applications including bright single photon emission, deep UV opto-electronics, small sized solid-state neutron detector, and high-performance…

Fluorescent nanoparticles are widely utilized in a large range of nanoscale imaging and sensing applications. While ultra-small nanoparticles (size <10 nm) are highly desirable, at this size range their photostability can be compromised due…

The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…

Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional…

Optical heating of plasmonic nanostructures is a critical challenge in nanoscale systems. Although plasmonic effects enable enhanced optical functionalities, the associated temperature rise can degrade performance in heat-sensitive…

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…

We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…

The concept of optically addressable spin states of deep level defects in wide band gap materials is successfully applied for the development of quantum technologies. Recently discovered negatively charged boron vacancy defects (VB) in…

Lattice deformation is a powerful way to engineer the properties of two-dimensional (2D) materials, making their precise measurement an important challenge for both fundamental science and technological applications. Here, we demonstrate…

Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…

Electrochemical techniques conventionally lack spatial resolution and average local information over an entire electrode. While advancements in spatial resolution have been made through scanning probe methods, monitoring dynamics over large…

A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…